Mevinphos_E_CONF20_gas

Title:	Mevinphos_E_CONF20_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382121
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C7H13O6P
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

27
Mevinphos_E_CONF20_gas
P	-1.917621	0.031905	0.401720
O	-0.854780	-1.055340	-0.167447
O	-1.551596	1.367142	-0.399343
O	-3.245423	-0.478788	-0.287273
O	-1.971109	0.152661	1.860245
O	3.282930	0.727748	-1.043996
O	3.377479	-0.657720	0.705252
C	0.456125	-1.025584	0.255633
C	0.707927	-1.901713	1.427074
C	1.304637	-0.261235	-0.440554
C	-1.032114	2.520713	0.258756
C	-3.405804	-0.613587	-1.693475
C	2.741372	-0.121759	-0.164648
C	4.674797	0.972349	-0.918306
H	0.347672	-2.909038	1.210746
H	0.135778	-1.536211	2.282270
H	1.757467	-1.945126	1.690570
H	0.920598	0.294752	-1.286225
H	-1.412835	2.613452	1.275230
H	-1.340155	3.387964	-0.321616
H	0.057237	2.479717	0.289019
H	-2.714692	-1.349807	-2.105042
H	-3.264452	0.338975	-2.204965
H	-4.424198	-0.955276	-1.860207
H	4.926643	1.680190	-1.703607
H	5.258604	0.060941	-1.051828
H	4.924184	1.403362	0.052011

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
P1	O5	1.464492
P1	O4	1.580689
P1	O2	1.623479
P1	O3	1.599542
O2	C8	1.377808
O3	C11	1.426072
O4	C12	1.421723
O6	C13	1.337236
O6	C14	1.418775
O7	C13	1.203583
C8	C10	1.337490
C8	C9	1.484345
C9	H16	1.091928
C9	H15	1.091460
C9	H17	1.082982
C10	C13	1.469621
C10	H18	1.082482
C11	H21	1.090542
C11	H19	1.089389
C11	H20	1.088047
C12	H22	1.090433
C12	H24	1.087050
C12	H23	1.090402
C14	H27	1.090633
C14	H25	1.086813
C14	H26	1.090561

Total SCF energy

	Value	Units
Total Energy	-1067.47365435	Eh
Nuclear Repulsion	1129.59440520	Eh
Electronic Energy	-2197.06805956	Eh
One Electron Energy	-3710.35821442	Eh
Two Electron Energy	1513.29015486	Eh
Potential Energy	-2131.16651807	Eh
Kinetic Energy	1063.69286372	Eh
Virial Ratio	2.00355440
Dispersion correction	-0.010593649	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.76262	-6.63634	0.12628
y	3.30077	-2.63761	0.66316
z	-4.05707	2.50999	-1.54708
μ [Debye]			4.29042

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1067.47365435	Eh
Final Single Point Energy	-1067.484248
Nuclear Repulsion	1129.5944052	Eh
Dispersion correction	-0.010593649	Eh

Report data

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